CID 380507

Truxenone

Structural Information

Molecular Formula
C27H12O3
SMILES
C1=CC=C2C(=C1)C3=C(C2=O)C4=C(C5=C3C(=O)C6=CC=CC=C65)C(=O)C7=CC=CC=C74
InChI
InChI=1S/C27H12O3/c28-25-16-10-4-1-7-13(16)19-22(25)20-15-9-3-6-12-18(15)27(30)24(20)21-14-8-2-5-11-17(14)26(29)23(19)21/h1-12H
InChIKey
HSMDIUMGCHZHNI-UHFFFAOYSA-N
Compound name
heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene-9,18,27-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

167
Patents

384.07864 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.08592 190.9
[M+Na]+ 407.06786 207.7
[M-H]- 383.07136 204.2
[M+NH4]+ 402.11246 214.1
[M+K]+ 423.04180 199.0
[M+H-H2O]+ 367.07590 185.3
[M+HCOO]- 429.07684 215.4
[M+CH3COO]- 443.09249 205.0
[M+Na-2H]- 405.05331 194.2
[M]+ 384.07809 201.9
[M]- 384.07919 201.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe